3-hydroxy-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanoic acid

C13H19N3O4 — CID 114393919

IUPAC3-hydroxy-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanoic acid
SMILESO=C(O)CC(O)Cn1ncc(N2CCCCC2)cc1=O
InChIInChI=1S/C13H19N3O4/c17-11(7-13(19)20)9-16-12(18)6-10(8-14-16)15-4-2-1-3-5-15/h6,8,11,17H,1-5,7,9H2,(H,19,20)
InChIKeyDKEVVPFJSQEEDW-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.07
Rot. Bonds5

About 3-hydroxy-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanoic acid

3-hydroxy-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanoic acid (PubChem CID 114393919) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-hydroxy-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanoic acid
PubChem CID114393919
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-hydroxy-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanoic acid
SMILESO=C(O)CC(O)Cn1ncc(N2CCCCC2)cc1=O
InChIInChI=1S/C13H19N3O4/c17-11(7-13(19)20)9-16-12(18)6-10(8-14-16)15-4-2-1-3-5-15/h6,8,11,17H,1-5,7,9H2,(H,19,20)
InChIKeyDKEVVPFJSQEEDW-UHFFFAOYSA-N
XLogP0.07
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanoic acid?
The IUPAC name of 3-hydroxy-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanoic acid (CID 114393919) is 3-hydroxy-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanoic acid.
What is the SMILES notation for 3-hydroxy-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanoic acid?
The canonical SMILES for 3-hydroxy-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanoic acid is O=C(O)CC(O)Cn1ncc(N2CCCCC2)cc1=O.
What is the InChIKey of 3-hydroxy-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanoic acid?
The InChIKey is DKEVVPFJSQEEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c17-11(7-13(19)20)9-16-12(18)6-10(8-14-16)15-4-2-1-3-5-15/h6,8,11,17H,1-5,7,9H2,(H,19,20).
What are the key properties of 3-hydroxy-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanoic acid?
3-hydroxy-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)butanoic acid is sourced from PubChem (CID 114393919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).